PubChemLite - Cararosinol c (C28H22O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)O)C6=C2C(=CC(=C6)O)O)O

InChI

InChI=1S/C28H22O7/c29-14-4-1-12(2-5-14)23-25-17(8-15(30)10-21(25)34)28-24(13-3-6-19(32)20(33)7-13)26-18(27(23)28)9-16(31)11-22(26)35/h1-11,23-24,27-35H/t23-,24-,27+,28+/m1/s1

InChIKey

CQANGYATKKFCOC-ZBVBGGFBSA-N

Compound name

(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	471.14385	207.6
[M+Na]+	493.12579	215.9
[M-H]-	469.12929	213.8
[M+NH4]+	488.17039	218.0
[M+K]+	509.09973	209.7
[M+H-H2O]+	453.13383	202.2
[M+HCOO]-	515.13477	217.5
[M+CH3COO]-	529.15042	215.1
[M+Na-2H]-	491.11124	204.0
[M]+	470.13602	208.0
[M]-	470.13712	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14385

207.6

[M+Na]+

493.12579

215.9

[M-H]-

469.12929

213.8

[M+NH4]+

488.17039

218.0

[M+K]+

509.09973

209.7

[M+H-H2O]+

453.13383

202.2

[M+HCOO]-

515.13477

217.5

[M+CH3COO]-

529.15042

215.1

[M+Na-2H]-

491.11124

204.0

[M]+

470.13602

208.0

[M]-

470.13712

208.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cararosinol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe